5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid

C11H8ClN3O5 — CID 61395703

IUPAC5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
SMILESCn1cnc([N+](=O)[O-])c1Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H8ClN3O5/c1-14-5-13-9(15(18)19)10(14)20-8-3-2-6(12)4-7(8)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyFOCGWSWDLGMSMU-UHFFFAOYSA-N
MW297.65 g/mol
LogP2.47
Rot. Bonds4

About 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid

5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid (PubChem CID 61395703) has the molecular formula C11H8ClN3O5 and a molecular weight of 297.65 g/mol. Its IUPAC name is 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
PubChem CID61395703
Molecular FormulaC11H8ClN3O5
Molecular Weight297.65 g/mol
Exact Mass297.02
IUPAC Name5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
SMILESCn1cnc([N+](=O)[O-])c1Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H8ClN3O5/c1-14-5-13-9(15(18)19)10(14)20-8-3-2-6(12)4-7(8)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyFOCGWSWDLGMSMU-UHFFFAOYSA-N
XLogP2.47
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
The IUPAC name of 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid (CID 61395703) is 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
The canonical SMILES for 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid is Cn1cnc([N+](=O)[O-])c1Oc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
The InChIKey is FOCGWSWDLGMSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O5/c1-14-5-13-9(15(18)19)10(14)20-8-3-2-6(12)4-7(8)11(16)17/h2-5H,1H3,(H,16,17).
What are the key properties of 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid has a molecular weight of 297.65 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 61395703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).